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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Bimetallic/FC_2Al FC_2Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -3596.93741777; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Scan_CC2/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2102.88243335; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Bimetallic/FC_2Al_2Gly/Isom Isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -3865.26294499; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Scan_CC3/Zoom/Guess1_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.39643248; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Scan_CC4/No_Opt 1_84 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.17795271; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Scan_CC4 Scan_CC4 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.45793884; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Bimetallic/FC_2Al_2Gly/Isom/Restart Restart | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -3865.26307165; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Bimetallic/TS_FC_2Al/1_Al/Post Post | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -3596.93734618; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Bimetallic/FC_2Al/1_Al 1_Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.91988920; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Bimetallic/TS_FC_H TS_FC_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3596.92970039; Eh |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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